3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-3-methylpiperidine

• ChemBase编号: 369515
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CCn1nccc1S(=O)(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O4S/c1-3-22-18(7-9-20-22)27(23,24)21-10-4-8-19(2,13-21)12-15-5-6-16-17(11-15)26-14-25-16/h5-7,9,11H,3-4,8,10,12-14H2,1-2H3
• InChIKey: RSCGCXBLMHAPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-ylsulfonyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6955314
• LogD (pH = 7.4): 2.6955335
• Log P: 2.6955338
• 摩尔折射率: 112.3892 cm^3
• 极化性: 40.285564 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.6
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4